5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 538789
• 分子式: C13H11FN4OS
• 平均质量: 290.3160432
• 单一同位素质量: 290.06376021
• SMILES: c1(c2nc(no2)CSC)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CSCc1noc(n1)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C13H11FN4OS/c1-20-7-11-16-13(19-18-11)10-6-15-17-12(10)8-3-2-4-9(14)5-8/h2-6H,7H2,1H3,(H,15,17)
• InChIKey: AAJCYGASUWHDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-[(methylthio)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 9.594359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4068236
• LogD (pH = 7.4): 3.4041378
• Log P: 3.4068823
• 摩尔折射率: 87.5483 cm^3
• 极化性: 29.892982 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.66
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4